MMsINC Database Search


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MMsINC code: MMs00833982

Type: Neutral
Formula: C₁₅H₁₃Cl₂NO₂

SMILES:

Clc1cc(Cl)ccc1NC(=O)c1ccc(OCC)cc1

InChI:

InChI=1/C15H13Cl2NO2/c1-2-20-12-6-3-10(4-7-12)15(19)18-14-8-5-11(16)9-13(14)17/h3-9H,2H2,1H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.1879 kcal/mol

Physical Properties
Molecular Weight: 310.18 g/mol	logS: -5.20104	SlogP: 4.6444	Reactive groups: 0

Topological Properties
Globularity: 0.0128463	Sterimol/B1: 2.55132	Sterimol/B2: 2.83385	Sterimol/B3: 4.39426
Sterimol/B4: 4.82234	Sterimol/L: 18.3481

Surface and Volume Properties
Accessible surface: 535.66	Positive charged surface: 249.262	Negative charged surface: 286.398	Volume: 271.75
Hydrophobic surface: 472.494	Hydrophilic surface: 63.166

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.